5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole

C17H15IN2O2 — CID 1252381

IUPAC5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(OCc2nc(-c3ccc(I)cc3)no2)c1
InChIInChI=1S/C17H15IN2O2/c1-11-7-12(2)9-15(8-11)21-10-16-19-17(20-22-16)13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3
InChIKeyPTCFXBUGZCIZDQ-UHFFFAOYSA-N
MW406.22 g/mol
LogP4.54
Rot. Bonds4

About 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole

5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole (PubChem CID 1252381) has the molecular formula C17H15IN2O2 and a molecular weight of 406.22 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole
PubChem CID1252381
Molecular FormulaC17H15IN2O2
Molecular Weight406.22 g/mol
Exact Mass406.02
IUPAC Name5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(OCc2nc(-c3ccc(I)cc3)no2)c1
InChIInChI=1S/C17H15IN2O2/c1-11-7-12(2)9-15(8-11)21-10-16-19-17(20-22-16)13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3
InChIKeyPTCFXBUGZCIZDQ-UHFFFAOYSA-N
XLogP4.54
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 3549434
3-(4-methylphenyl)-5-[(4-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 78803769
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
5-[(4-fluorophenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227874
5-[(3-methylphenoxy)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 845224
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole (CID 1252381) is 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole is Cc1cc(C)cc(OCc2nc(-c3ccc(I)cc3)no2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole?
The InChIKey is PTCFXBUGZCIZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O2/c1-11-7-12(2)9-15(8-11)21-10-16-19-17(20-22-16)13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole?
5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole has a molecular weight of 406.22 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenoxy)methyl]-3-(4-iodophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1252381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).